ChemSpider 2D Image | 4-(1-Ethyl-1H-benzimidazol-2-yl)-N,N-dimethylaniline | C17H19N3

4-(1-Ethyl-1H-benzimidazol-2-yl)-N,N-dimethylaniline

  • Molecular FormulaC17H19N3
  • Average mass265.353 Da
  • Monoisotopic mass265.157898 Da
  • ChemSpider ID580274

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(1-Ethyl-1H-benzimidazol-2-yl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(1-Ethyl-1H-benzimidazol-2-yl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(1-Éthyl-1H-benzimidazol-2-yl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(1-ethyl-1H-benzimidazol-2-yl)-N,N-dimethyl- [ACD/Index Name]
[4-(1-Ethyl-1H-benzoimidazol-2-yl)-phenyl]-dimethyl-amine
[4-(1-ethylbenzimidazol-2-yl)phenyl]dimethylamine
[4-(1-ethylbenzimidazol-2-yl)phenyl]-dimethyl-amine
4-(1-ethylbenzimidazol-2-yl)-N,N-dimethylaniline
537009-80-6 [RN]
cid_666838

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000042397 [DBID]
SMR000048095 [DBID]
ZINC00572630 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 444.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.4±29.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 83.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 111.82
    ACD/KOC (pH 5.5): 593.09
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 698.45
    ACD/KOC (pH 7.4): 3704.47
    Polar Surface Area: 21 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 244.4±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 4.87E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.884
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.985 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.508E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4160
   Biowin2 (Non-Linear Model)     :   0.0482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0457
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2149
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.49E-005 Pa (4.87E-007 mm Hg)
  Log Koa (Koawin est  ): 10.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  0.00767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.38 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.1715 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.933 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6196
      Log Koc:  3.792 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.545 (BCF = 350.9)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.51E+004  hours   (3129 days)
    Half-Life from Model Lake : 8.194E+005  hours   (3.414E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0343          0.964        1000       
   Water     15.6            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  6               8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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